N-[(2-methylphenyl)(pyridin-4-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 490024
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: C(NC(=O)Cc1ncccc1)(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(NC(c1ccccc1C)c1ccncc1)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O/c1-15-6-2-3-8-18(15)20(16-9-12-21-13-10-16)23-19(24)14-17-7-4-5-11-22-17/h2-13,20H,14H2,1H3,(H,23,24)
• InChIKey: VQEDRIAJVBTOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.863435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.866837
• LogD (pH = 7.4): 2.998449
• Log P: 3.0003676
• 摩尔折射率: 93.3353 cm^3
• 极化性: 36.22093 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.59
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5